GENERAL INFO

Title: spiroxamine_CONF823_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433847
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C11 1.412584
O1 C5 1.409496
O2 C12 1.413754
O2 C5 1.406745
N3 C17 1.457519
N3 C16 1.445054
N3 C18 1.450359
C4 H22 1.100202
C4 C7 1.532834
C4 C6 1.533814
C4 C8 1.553194
C5 C10 1.527065
C5 C9 1.516497
C6 H23 1.091226
C6 C9 1.527960
C6 H24 1.094021
C7 H25 1.093636
C7 H26 1.091682
C7 C10 1.524992
C8 C14 1.530596
C8 C13 1.531517
C8 C15 1.531223
C9 H27 1.093555
C9 H28 1.094035
C10 H30 1.093811
C10 H29 1.094801
C11 H31 1.094868
C11 C12 1.539788
C11 C16 1.522498
C12 H32 1.097146
C12 H33 1.090675
C13 H35 1.093084
C13 H34 1.092630
C13 H36 1.090935
C14 H38 1.091671
C14 H37 1.091949
C14 H39 1.092811
C15 H40 1.093303
C15 H41 1.092707
C15 H42 1.091113
C16 H44 1.093315
C16 H43 1.105373
C17 H46 1.096945
C17 H45 1.096960
C17 C19 1.524680
C18 C20 1.518112
C18 H48 1.103392
C18 H47 1.092753
C19 C21 1.520661
C19 H49 1.093500
C19 H50 1.092638
C20 H52 1.091221
C20 H53 1.091536
C20 H51 1.091487
C21 H54 1.091066
C21 H56 1.092225
C21 H55 1.092373

Solvation input

CPCM Dielectric -0.01818930Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31133648 Eh
Nuclear Repulsion 1958.13089438 Eh
Electronic Energy -2870.44223085 Eh
One Electron Energy -5130.20964525 Eh
Two Electron Energy 2259.76741440 Eh
Potential Energy -1820.10956595 Eh
Kinetic Energy 907.79822947 Eh
Virial Ratio 2.00497149
Dispersion correction -0.030553635 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.99245 -2.77752 -0.78507
y -18.87215 18.81638 -0.05577
z 0.26410 0.34632 0.61042
μ [Debye] 2.53168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31133648 Eh
Final Single Point Energy -912.34189011
CPCM Dielectric -0.0181893 Eh
Nuclear Repulsion 1958.13089438 Eh
Dispersion correction -0.030553635 Eh

Report data Creative Commons License
This HTML file Creative Commons License